Rupintrivir
C31H39FN4O7
223537-30-2 Copyright (C) 2025 ACS
 43 45  0  0  1  0  0  0  0  0999 V2000
    7.7722   10.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7722   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   10.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4397   11.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    6.9302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1071   10.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4407    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4407    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   14.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    9.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7435   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   14.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.9302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0306    7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    5.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7746   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1814    9.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355   11.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2118   10.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4418   11.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
 10 13  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 34 13  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 33  1  0  0  0  0
 26 35  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <cas.rn>
223537-30-2

> <cas.index.name>
2-Pentenoic acid, 4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2E,4S)-

> <molecular.formula>
C31H39FN4O7

> <molecular.weight>
598.66

> <boiling.point.predicted>
866.665±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.213±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.163±0.46    Most Acidic Temp: 25 °C

$$$$
